ID: ALA1181839
Chembl Id: CHEMBL1181839
Max Phase: Preclinical
Molecular Formula: C8H9N2OS3+
Molecular Weight: 245.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)CSc1n[n+]2c(C)csc2s1
Standard InChI: InChI=1S/C8H9N2OS3/c1-5-3-13-8-10(5)9-7(14-8)12-4-6(2)11/h3H,4H2,1-2H3/q+1
Standard InChI Key: CSSMDVCMCOVRQK-UHFFFAOYSA-N
Alternative Forms:
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 245.37 | Molecular Weight (Monoisotopic): 244.9872 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.89 | CX LogD: -0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.61 | Np Likeness Score: -1.22 |
| 1. Al-Horani RA, Kar S.. (2020) Factor XIIIa inhibitors as potential novel drugs for venous thromboembolism., 200 [PMID:32502864] [10.1016/j.ejmech.2020.112442] |
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